Marie Curie

Marie

This website presents a proof-of-concept Question Answering system for accessing chemical data from the World Avatar knowledge graph and the Wikidata knowledge graph. The knowledge graphs offers inter-connected data from chemical kinetics to chemical and physical properties of species and many other domains. We trained a question type classification model and an entity extraction model to interpret chemistry-related questions of interest. The system has a novel design which applies a topic model to identify the question-to-ontology affiliation to improve its accuracy.

Results


From the World Avatar
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From Google Knowledge Graph
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From Wolfram Alpha
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Example Questions

To query computational quantum-related data about molecules.
  • Show me the vibration frequency of H2O2
  • Find the gaussian files of c8h14
  • What is the symmetry number of C8H14
  • What is the spin multiplicity of C8H14
  • Electronic energy of C2H2O2
  • Show the formal charge of C3H6
  • What is the geometry type of C2H2O2
To query kinetic and thermodynamic data about molecules.
  • What is the lennard jones well depth of C2H2O2
  • Polarizability of C2H2O2
  • What is the dipole moment of C2H2O2
  • Rotational relaxation collision number of HOCH2O2H
To query reactions and mechanisms and their properties.
  • What reaction produces H2 + OH
  • Is the reaction H + H2O == H2 + OH reversible
  • What reaction has CH4 as reactant
  • What mechanism contains CH4 + OH
  • Reaction rate of H + O2 -> O + OH
To query properties of a certain class of molecules.
  • Mass of aromatic hydrocarbons
  • Molecular model of aromatic hydrocarbons
  • Chemical structure of aromatic hydrocarbons
To find molecules meeting certain conditions.
  • Chemical formula of alkanol with heat capacity less than 15
  • Mass of aromatic hydrocarbons with mass less than 170
  • Aromatic hydrocarbons with mass less than 170
  • Chemical formula of alkanol with heat capacity less than 15
To find molecules by their SMILES.
  • What is the molecular weight of c1ccccc1
  • Show me the molecular model of CH2=CHCHO
  • Show me the ionization energy of C1=CC=CC=C1
  • What is the heat capacity of c1=cc=cc=c1
To query molecule properties.
  • Molecular weight of ch4
  • Chemical structure of benzene
  • Standard enthalpy of formation of methane
  • What is the conjugate base of ethanedionic acid


Partners

This service was developed, tested, and documented by the following commercial and academic partners. For more information on each institution, please follow the links listed below.

CMCL Innovations
cmclinnovations.com
Computational Modelling Group
como.ceb.cam.ac.uk
Cambridge CARES
cares.cam.ac.uk